(1S,5R)-3-[(2-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid

C14H16F3N3O6 — CID 154918406

IUPAC(1S,5R)-3-[(2-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
SMILESCn1nccc1CN1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H15N3O4.C2HF3O2/c1-14-8(2-3-13-14)4-15-6-11(9(16)17)5-12(11,7-15)10(18)19;3-2(4,5)1(6)7/h2-3H,4-7H2,1H3,(H,16,17)(H,18,19);(H,6,7)/t11-,12+;
InChIKeyASZCUCDYCNAVMH-IWKKHLOMSA-N
MW379.29 g/mol
LogP0.41
Rot. Bonds4

About (1S,5R)-3-[(2-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid

(1S,5R)-3-[(2-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 154918406) has the molecular formula C14H16F3N3O6 and a molecular weight of 379.29 g/mol. Its IUPAC name is (1S,5R)-3-[(2-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,5R)-3-[(2-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID154918406
Molecular FormulaC14H16F3N3O6
Molecular Weight379.29 g/mol
Exact Mass379.10
IUPAC Name(1S,5R)-3-[(2-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
SMILESCn1nccc1CN1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H15N3O4.C2HF3O2/c1-14-8(2-3-13-14)4-15-6-11(9(16)17)5-12(11,7-15)10(18)19;3-2(4,5)1(6)7/h2-3H,4-7H2,1H3,(H,16,17)(H,18,19);(H,6,7)/t11-,12+;
InChIKeyASZCUCDYCNAVMH-IWKKHLOMSA-N
XLogP0.41
TPSA132.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(2-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,5R)-3-[(2-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid (CID 154918406) is (1S,5R)-3-[(2-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,5R)-3-[(2-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,5R)-3-[(2-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid is Cn1nccc1CN1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,5R)-3-[(2-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ASZCUCDYCNAVMH-IWKKHLOMSA-N. The full InChI is InChI=1S/C12H15N3O4.C2HF3O2/c1-14-8(2-3-13-14)4-15-6-11(9(16)17)5-12(11,7-15)10(18)19;3-2(4,5)1(6)7/h2-3H,4-7H2,1H3,(H,16,17)(H,18,19);(H,6,7)/t11-,12+;.
What are the key properties of (1S,5R)-3-[(2-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
(1S,5R)-3-[(2-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 379.29 g/mol, XLogP of 0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[(2-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154918406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).